ChemSpider 2D Image | 2-(Methyldithio)isobutyraldehyde | C5H10OS2

2-(Methyldithio)isobutyraldehyde

  • Molecular FormulaC5H10OS2
  • Average mass150.262 Da
  • Monoisotopic mass150.017303 Da
  • ChemSpider ID95668

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1923232 [Beilstein]
2-(Methyldithio)isobutyraldehyde [ACD/IUPAC Name]
267-914-1 [EINECS]
2-Methyl-2-(methyldisulfanyl)propanal
2-Methyl-2-(methyldisulfanyl)propanal [German] [ACD/IUPAC Name]
2-Méthyl-2-(méthyldisulfanyl)propanal [French] [ACD/IUPAC Name]
2-Methyl-2-(methyldithio)propanal
2-Methyl-2-(methyldithio)propionaldehyde [ACD/IUPAC Name]
67952-60-7 [RN]
Propanal, 2-methyl-2-(methyldithio)- [ACD/Index Name]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3D5G4AZ6L5 [DBID]
UNII:3D5G4AZ6L5 [DBID]
UNII-3D5G4AZ6L5 [DBID]
ZINC02512371 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 184.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.0±3.0 kJ/mol
Flash Point: 61.7±12.7 °C
Index of Refraction: 1.519
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 23.94
ACD/KOC (pH 5.5): 337.93
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.94
ACD/KOC (pH 7.4): 337.93
Polar Surface Area: 68 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 136.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.208  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2443
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7379.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.683E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -4.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7767
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6773  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7454
   Biowin6 (MITI Non-Linear Model):   0.8004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3857
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  25.6 Pa (0.192 mm Hg)
  Log Koa (Koawin est  ): 5.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-007 
       Octanol/air (Koa) model:  1.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.23E-006 
       Mackay model           :  9.37E-006 
       Octanol/air (Koa) model:  1.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.8815 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.8E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.34
      Log Koc:  1.349 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.644 (BCF = 4.41)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      365.5  hours   (15.23 days)
    Half-Life from Model Lake :       4091  hours   (170.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0762          1.04         1000       
   Water     36.6            900          1000       
   Soil      63.2            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 710 hr

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